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CHEMDIV-ZINC03044365

 MMsINC code: MMs00907263
Type: Neutral
Formula: C22H25N3O4
SMILES:   O=C(C(=O)Nc1cc(ccc1)C(=O)NCCC(C)C)c1ccccc1NC(=O)C
InChI:   InChI=1/C22H25N3O4/c1-14(2)11-12-23-21(28)16-7-6-8-17(13-16)25-22(29)20(27)18-9-4-5-10-19(18)24-15(3)26/h4-10,13-14H,11-12H2,1-3H3,(H,23,28)(H,24,26)(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.459 g/mol  logS: -5.60122  SlogP: 3.2423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184133  Sterimol/B1: 2.12785  Sterimol/B2: 4.2172  Sterimol/B3: 4.38621
  Sterimol/B4: 7.78145  Sterimol/L: 22.1658 
 
 Surface and Volume Properties
  Accessible surface: 703.629  Positive charged surface: 437.687  Negative charged surface: 265.942  Volume: 385.125
  Hydrophobic surface: 516.095  Hydrophilic surface: 187.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.